ANALYTICONDISCOVERY-ZINC04200928

MMsINC code: MMs00029659

• Type: Neutral
• Formula: C₂₅H₃₄N₆O₄S
• SMILES: S(C)c1cc(NC(=O)NC2CC(N(C2)C(=O)c2n(ccc2)C)C(=O)NC(CC(C)C)C(=O)N)ccc1
• InChI: InChI=1/C25H34N6O4S/c1-15(2)11-19(22(26)32)29-23(33)21-13-17(14-31(21)24(34)20-9-6-10-30(20)3)28-25(35)27-16-7-5-8-18(12-16)36-4/h5-10,12,15,17,19,21H,11,13-14H2,1-4H3,(H2,26,32)(H,29,33)(H2,27,28,35)/t17-,19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=119.635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.651 g/mol
• logS: -5.13538
• SlogP: 2.5272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779348
• Sterimol/B1: 2.4129
• Sterimol/B2: 2.48876
• Sterimol/B3: 7.37578
• Sterimol/B4: 10.9452
• Sterimol/L: 20.8592

Surface and Volume Properties

• Accessible surface: 844.442
• Positive charged surface: 545.551
• Negative charged surface: 298.891
• Volume: 486.375
• Hydrophobic surface: 554.882
• Hydrophilic surface: 289.56

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0